5,6-diethyl-3-(1,2,4-triazol-1-yl)pyridazine-4-carbothioamide

C11H14N6S — CID 80511661

IUPAC5,6-diethyl-3-(1,2,4-triazol-1-yl)pyridazine-4-carbothioamide
SMILESCCc1nnc(-n2cncn2)c(C(N)=S)c1CC
InChIInChI=1S/C11H14N6S/c1-3-7-8(4-2)15-16-11(9(7)10(12)18)17-6-13-5-14-17/h5-6H,3-4H2,1-2H3,(H2,12,18)
InChIKeyBGFSPROSIDJWNU-UHFFFAOYSA-N
MW262.34 g/mol
LogP0.82
Rot. Bonds4

About 5,6-diethyl-3-(1,2,4-triazol-1-yl)pyridazine-4-carbothioamide

5,6-diethyl-3-(1,2,4-triazol-1-yl)pyridazine-4-carbothioamide (PubChem CID 80511661) has the molecular formula C11H14N6S and a molecular weight of 262.34 g/mol. Its IUPAC name is 5,6-diethyl-3-(1,2,4-triazol-1-yl)pyridazine-4-carbothioamide.

Molecular Properties

Compound Name5,6-diethyl-3-(1,2,4-triazol-1-yl)pyridazine-4-carbothioamide
PubChem CID80511661
Molecular FormulaC11H14N6S
Molecular Weight262.34 g/mol
Exact Mass262.10
IUPAC Name5,6-diethyl-3-(1,2,4-triazol-1-yl)pyridazine-4-carbothioamide
SMILESCCc1nnc(-n2cncn2)c(C(N)=S)c1CC
InChIInChI=1S/C11H14N6S/c1-3-7-8(4-2)15-16-11(9(7)10(12)18)17-6-13-5-14-17/h5-6H,3-4H2,1-2H3,(H2,12,18)
InChIKeyBGFSPROSIDJWNU-UHFFFAOYSA-N
XLogP0.82
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-diethyl-3-(1,2,4-triazol-1-yl)pyridazine-4-carbothioamide?
The IUPAC name of 5,6-diethyl-3-(1,2,4-triazol-1-yl)pyridazine-4-carbothioamide (CID 80511661) is 5,6-diethyl-3-(1,2,4-triazol-1-yl)pyridazine-4-carbothioamide.
What is the SMILES notation for 5,6-diethyl-3-(1,2,4-triazol-1-yl)pyridazine-4-carbothioamide?
The canonical SMILES for 5,6-diethyl-3-(1,2,4-triazol-1-yl)pyridazine-4-carbothioamide is CCc1nnc(-n2cncn2)c(C(N)=S)c1CC.
What is the InChIKey of 5,6-diethyl-3-(1,2,4-triazol-1-yl)pyridazine-4-carbothioamide?
The InChIKey is BGFSPROSIDJWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6S/c1-3-7-8(4-2)15-16-11(9(7)10(12)18)17-6-13-5-14-17/h5-6H,3-4H2,1-2H3,(H2,12,18).
What are the key properties of 5,6-diethyl-3-(1,2,4-triazol-1-yl)pyridazine-4-carbothioamide?
5,6-diethyl-3-(1,2,4-triazol-1-yl)pyridazine-4-carbothioamide has a molecular weight of 262.34 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-3-(1,2,4-triazol-1-yl)pyridazine-4-carbothioamide is sourced from PubChem (CID 80511661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).